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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuNi3O4 by Materials Project

Ni3CuO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.11 Å) and two longer (2.12 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.13 Å) and two longer (2.17 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni2+ and one Cu2+ atom to form a mixture of corner and edge-sharing OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ni2+ and two equivalent Cu2+ atoms to form OCu2Ni4 octahedra that share corners with six equivalent OCu2Ni4 octahedra and edges with twelve OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi4O5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Ni11O13 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(NiO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

NiCuO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (1.97 Å) and four longer (2.26 Å) Cu–O bond lengths. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi4O5 by Materials Project

Ni4CuO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ni–O bond lengths are 2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five NiO6 octahedra, and edges with twelve NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and five longer (2.12 Å) Ni–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Ni bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share corners with six OCu4Ni2 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Ni2+ and one Cu2+ atom to form OCuNi5 octahedra that share corners with six ONi6 octahedra and edges with twelve OCu4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cu2+ atoms to form OCu4Ni2 octahedra that share corners with six ONi6 octahedra and edges with twelve OCuNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Cu bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

NiCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Ni–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Ni2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Ni3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNiO2 by Materials Project

NiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–O bond lengths are 2.09 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Cu–O bond lengths are 2.14 Å. O2- is bonded to three equivalent Ni2+ and three equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NiO4 by Materials Project

NiCu2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 2.10–2.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ni4+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni4+ and two Cu2+ atoms to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6NiO6 by Materials Project

NiCu6O6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ni–O bond lengths are 1.90 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.06 Å. O2- is bonded to one Ni2+ and four equivalent Cu+1.67+ atoms to form a mixture of corner and edge-sharing OCu4Ni square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NiO4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi9O10 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗